ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride

C13H19ClFNO5 — CID 171242047

IUPACethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1c(O)cc(OC)cc1OC.Cl
InChIInChI=1S/C13H18FNO5.ClH/c1-4-20-13(17)11(14)12(15)10-8(16)5-7(18-2)6-9(10)19-3;/h5-6,11-12,16H,4,15H2,1-3H3;1H/t11?,12-;/m1./s1
InChIKeyCOUFBLYJDAMEIW-ALGPSANZSA-N
MW323.75 g/mol
LogP1.73
Rot. Bonds6

About ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride

ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride (PubChem CID 171242047) has the molecular formula C13H19ClFNO5 and a molecular weight of 323.75 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
PubChem CID171242047
Molecular FormulaC13H19ClFNO5
Molecular Weight323.75 g/mol
Exact Mass323.09
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1c(O)cc(OC)cc1OC.Cl
InChIInChI=1S/C13H18FNO5.ClH/c1-4-20-13(17)11(14)12(15)10-8(16)5-7(18-2)6-9(10)19-3;/h5-6,11-12,16H,4,15H2,1-3H3;1H/t11?,12-;/m1./s1
InChIKeyCOUFBLYJDAMEIW-ALGPSANZSA-N
XLogP1.73
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248752
ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
CID 171252086
ethyl 2-fluoro-3-hydroxy-3-(2,4,6-trimethoxyphenyl)propanoate
CID 79369051
2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171242035
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate
CID 171245066
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
2-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207100
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride
CID 171239073
2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171240573

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride (CID 171242047) is ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1c(O)cc(OC)cc1OC.Cl.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride?
The InChIKey is COUFBLYJDAMEIW-ALGPSANZSA-N. The full InChI is InChI=1S/C13H18FNO5.ClH/c1-4-20-13(17)11(14)12(15)10-8(16)5-7(18-2)6-9(10)19-3;/h5-6,11-12,16H,4,15H2,1-3H3;1H/t11?,12-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride has a molecular weight of 323.75 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171242047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).